Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004330
Inhibitor ClassAnilino-quinazoline
Molecule Name in Refrence Article12 compound
IUPAC Name3-{2-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1-[(1r,4r)-4-[1-(3-methoxypropyl)piperidin-4-yl]cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FormulaC34H41ClN8O
Mass613.195
Exact Mass612.3091857
Composition C (66.6%), H (6.74%), Cl (5.78%), N (18.27%), O (2.61%)
Atom Count85
PI10.77
Smilesc1nc2c(c(n1)N)c(nn2[C@H]1CC[C@@H](CC1)C1CCN(CC1)CCCOC)c1cc2c(cc1)nc([nH]2)Cc1c(cccc1)Cl
InChI1S/C34H41ClN8O/c1-44-18-4-15-42-16-13-23(14-17-42)22-7-10-26(11-8-22)43-34-31(33(36)37-21-38-34)32(4
1-43)25-9-12-28-29(19-25)40-30(39-28)20-24-5-2-3-6-27(24)35/h2-3,5-6,9,12,19,21-23,26H,4,7-8,10-11,1
3-18,20H2,1H3,(H,39,40)(H2,36,37,38)/t22-,26-
InChIKeyZRTDGPKHIJCQNA-PGWJBFNOSA-N
2D Structure
Structure Backbone
View Structure in JmolClick to view 3 d structure                            Download Mol File
Drug Like PropertyDruglikeliness
Symmetry & GeometrySymmetry And Geometrical Information
Activity & Binding Activity against isoform and covalant binding information
Topological PropertiesDescriptors
Reference20166671
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesIGF1R |
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 24689648
ChEMBL Link CHEMBL1077269
 
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